2-[2-(bromomethyl)-3,3-dimethylbutyl]pyridazin-3-one

C11H17BrN2O — CID 65014303

IUPAC2-[2-(bromomethyl)-3,3-dimethylbutyl]pyridazin-3-one
SMILESCC(C)(C)C(CBr)Cn1ncccc1=O
InChIInChI=1S/C11H17BrN2O/c1-11(2,3)9(7-12)8-14-10(15)5-4-6-13-14/h4-6,9H,7-8H2,1-3H3
InChIKeyOKJIENPOAIPLKF-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.30
Rot. Bonds3

About 2-[2-(bromomethyl)-3,3-dimethylbutyl]pyridazin-3-one

2-[2-(bromomethyl)-3,3-dimethylbutyl]pyridazin-3-one (PubChem CID 65014303) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3,3-dimethylbutyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3,3-dimethylbutyl]pyridazin-3-one
PubChem CID65014303
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC Name2-[2-(bromomethyl)-3,3-dimethylbutyl]pyridazin-3-one
SMILESCC(C)(C)C(CBr)Cn1ncccc1=O
InChIInChI=1S/C11H17BrN2O/c1-11(2,3)9(7-12)8-14-10(15)5-4-6-13-14/h4-6,9H,7-8H2,1-3H3
InChIKeyOKJIENPOAIPLKF-UHFFFAOYSA-N
XLogP2.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3,3-dimethylbutyl]pyridazin-3-one?
The IUPAC name of 2-[2-(bromomethyl)-3,3-dimethylbutyl]pyridazin-3-one (CID 65014303) is 2-[2-(bromomethyl)-3,3-dimethylbutyl]pyridazin-3-one.
What is the SMILES notation for 2-[2-(bromomethyl)-3,3-dimethylbutyl]pyridazin-3-one?
The canonical SMILES for 2-[2-(bromomethyl)-3,3-dimethylbutyl]pyridazin-3-one is CC(C)(C)C(CBr)Cn1ncccc1=O.
What is the InChIKey of 2-[2-(bromomethyl)-3,3-dimethylbutyl]pyridazin-3-one?
The InChIKey is OKJIENPOAIPLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-11(2,3)9(7-12)8-14-10(15)5-4-6-13-14/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 2-[2-(bromomethyl)-3,3-dimethylbutyl]pyridazin-3-one?
2-[2-(bromomethyl)-3,3-dimethylbutyl]pyridazin-3-one has a molecular weight of 273.17 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3,3-dimethylbutyl]pyridazin-3-one is sourced from PubChem (CID 65014303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).